#! /bin/sh

# dependency: {} GF-NO3-2H2O.t21
# ==============================
# The Molecule
# ==============================

"$ADFBIN/adf" <<eor
ATOMS
U        -0.159315    0.029400   -0.280105    R=2.100
H        -0.899903   -0.694089    2.629722    R=1.30
N         2.641388    0.633096    0.016351    R=1.83
H        -0.215701   -0.964217   -3.206621    R=1.30
O         3.819861    0.885007    0.141102    R=1.72
O         1.818414    0.533570    1.022220    R=1.72
O         2.068702    0.433534   -1.137821    R=1.72
O         0.174222   -1.721712   -0.160327    R=1.72
O        -0.556119    1.767010   -0.408408    R=1.72
O        -0.393592   -0.167148   -2.666828     R=1.72
H        -0.493476    0.575369   -3.296823     R=1.30
O        -0.929676    0.051986    1.996550     R=1.72
H        -1.201270    0.838823    2.511846     R=1.30
END

SOLVATION
    Surf Esurf
    Solvent name=Pyridine cav0=0.0 cav1=0.0067639
    Charged method=CONJ
    C-Mat POT
    SCF VAR ALL 
    CSMRSP
END

CHARGE +1

BASIS
type TZP
core None
createoutput None
END

XC
GGA Becke Perdew
END

RELATIVISTIC Scalar ZORA

RESTART GF-NO3-2H2O.t21

THERMO p=303.5

SCANFREQ -1000 0

AnalyticalFreq
END

NOPRINT LOGFILE

eor








